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Sr2Pr3Ti3Cr2O15

Alexandria ALEX

Alex-ID: agm010176938 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr2Pr3Ti3Cr2O15
Alex-ID
agm010176938
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
307.46
ų
Cell a
14.3119
Å
Cell b
14.3119
Å
Cell c
3.9396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr3Ti3Cr2O15
Sr
2.00 · 8.0%
Pr
3.00 · 12.0%
Ti
3.00 · 12.0%
Cr
2.00 · 8.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-3.3367
eV/atom
Corrected total energy
-218.4537
eV
Raw total energy
-203.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
3.5231
Total magnetisation
5.7730
μB

Additional Information

Prototype ID

A2B2C3D3E15_0_spg65

Decomposition

PrCrO3 Pr2Ti2O7 Sr9PrTi10O30 Pr2TiO5 Cr

Computed at

2024-12-08 07:50:40.875979

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010176938).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010176938
data_agm010176938
_cell_length_a     14.31190
_cell_length_b     14.31190
_cell_length_c     3.93965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.60359
_cell_volume       307.46163
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.79338 0.20662 0.50000 1.00000
  Sr2 Sr 0.20662 0.79338 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.60775 0.39225 0.50000 1.00000
  Pr3 Pr 0.39225 0.60775 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.09960 0.90040 0.00000 1.00000
  Ti3 Ti 0.90040 0.09960 0.00000 1.00000
  Cr1 Cr 0.69981 0.30019 0.00000 1.00000
  Cr2 Cr 0.30019 0.69981 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.30665 0.69335 0.50000 1.00000
  O5 O 0.69335 0.30665 0.50000 1.00000
  O6 O 0.09597 0.90403 0.50000 1.00000
  O7 O 0.90403 0.09597 0.50000 1.00000
  O8 O 0.40608 0.11635 0.00000 1.00000
  O9 O 0.88365 0.59392 0.00000 1.00000
  O10 O 0.59392 0.88365 0.00000 1.00000
  O11 O 0.11635 0.40608 0.00000 1.00000
  O12 O 0.80474 0.70880 0.00000 1.00000
  O13 O 0.19526 0.29120 0.00000 1.00000
  O14 O 0.29120 0.19526 0.00000 1.00000
  O15 O 0.70880 0.80474 0.00000 1.00000
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